9821217 -OEChem-10061700033D 50 52 0 1 0 0 0 0 0999 V2000 5.4496 1.1940 -0.1360 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5696 0.5803 1.6374 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7581 1.7783 1.8801 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7259 -1.4094 -2.5709 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5804 -0.4109 1.2422 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0122 2.3007 0.4796 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6786 0.5909 -0.1240 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7706 1.5478 -0.2964 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9144 1.3428 0.7375 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2487 1.5756 -1.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4410 2.5127 -1.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5262 2.2110 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4635 -0.0535 1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4488 0.9413 -0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9733 -0.3519 2.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4496 -1.0171 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5894 -0.0226 -0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4749 -1.6274 2.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9512 -2.2927 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6726 -1.1510 -1.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4639 -2.5978 1.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5601 0.2315 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6267 -0.6535 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7391 -2.0362 -1.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7161 -1.7874 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3955 -2.1926 -2.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3273 0.7970 1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 2.5510 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4740 1.6557 1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4751 1.9782 -2.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4948 0.5914 -2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8508 2.4200 -2.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1077 3.5525 -1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3371 2.9395 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9730 1.2280 -1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6571 3.2461 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3858 0.5890 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1950 0.9560 -2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8059 1.9534 -0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9890 0.3953 3.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0676 -0.8407 -0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8743 -1.8650 3.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9423 -3.0490 -0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4845 1.1107 0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8543 -3.5910 1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8155 -2.9214 -2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5449 -2.4803 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2035 -3.2419 -2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6038 -2.1032 -1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 -1.8568 -2.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 23 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 16 19 2 0 0 0 0 16 41 1 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 18 21 2 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > DB05421 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZIWFCOIGUNPHPM-HKUYNNGSSA-N/SDF?record_type=3d > COC1=CC=C(OC(F)(F)F)C=C1CN[C@H]1CCCN[C@H]1C1=CC=CC=C1 > InChI=1S/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3/t17-,19-/m0/s1 > ZIWFCOIGUNPHPM-HKUYNNGSSA-N > C20H23F3N2O2 > 380.404 > 380.171162605 > 4 > 50 > 1.03540394500565 > 36.99793932068492 > 1 > 2 > 0 > 1 > (2S,3S)-N-{[2-methoxy-5-(trifluoromethoxy)phenyl]methyl}-2-phenylpiperidin-3-amine > 2.77 > 4.690436275333333 > -5.40 > 1 > 1 > 3 > 1 > 8.754849090794616 > 42.519999999999996 > 93.05790000000002 > 7 > 1 > 1.52e-03 g/l > biotin > 0 $$$$